CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187165_s0 (101606)

Formula C₃₂H₅₅O₁₂P

MW 662.75

InChIKey YCEAAUANOREYMN-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.34

logP 5.4602

PSA 192.77

MR 172.279

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -620.23962

PM7_Total_Energy_ev -8395.75206

PM7_Electronic_Energy_ev -96370.301

PM7_Dipole_Debye 8.57542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 603.62

PM7_COSMO_Volue_cubic_ang 881.45

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -5.6865

PM7_Electronigativity_ev 5.6865

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.9778917763562553

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(CO)O)C=O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C32H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(37)41-26-30(27-43-45(39,40)42-25-29(36)24-34)44-32(38)22-17-19-28(35)20-18-23-33/h9-10,18,20,23,29-30,34,36H,2-8,11-17,19,21-22,24-27H2,1H3,(H,39,40)/f/h39H

InChI_3D 1S/C32H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(37)41-26-30(27-43-45(39,40)42-25-29(36)24-34)44-32(38)22-17-19-28(35)20-18-23-33/h9-10,18,20,23,29-30,34,36H,2-8,11-17,19,21-22,24-27H2,1H3,(H,39,40)/b10-9-,20-18+/t29-,30+/m0/s1

AuxInfo 1/1/N:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,1,12,2,13,14,5,27,29,28,30,6,31,32,7,8,33,38,34,39,35,36,37,40,41,43,44,42,45/E:(39,40)/F:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,1,12,2,13,14,5,27,29,28,30,6,31,32,7,8,33,38,34,39,35,36,40,37,41,43,44,42,45/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12s14;s13;s15;s16;s17;s19;s20;s21s23;s22s24;;;;;s27s29;s28s30;d5;d6;d7;d8;;s27;s31;;s7s28;s8s32;s29;s30;d37s40s43s44;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s38;s39;s40;/rC:;-.5,-.866,0;3.6603,-11.1962,0;4.5263,-10.6962,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;11.4545,-14.6961,0;2.7942,-10.6962,0;5.3923,-11.1962,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;10.5885,-14.1961,0;1.9282,-10.1962,0;6.2583,-11.6962,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;9.7224,-13.6961,0;1.0622,-9.6962,0;7.1244,-12.1962,0;-.6699,-8.6962,0;8.8564,-13.1961,0;.1962,-9.1962,0;7.9904,-12.6961,0;-5.5981,-.2321,0;-4.134,-5.6962,0;-6.5981,-1.9641,0;-5.866,-4.6962,0;-6.0981,-1.0981,0;-5,-5.1962,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.4641,-3.1962,0;-5.0981,.634,0;-6.9641,-.5981,0;-8.0981,-4.5622,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-7.0981,-2.8301,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;3.6603,-11.6962,0;4.5263,-10.1962,0;-.25,1.299,0;11.2045,-15.1292,0;11.7045,-14.2631,0;11.8875,-14.9461,0;3.0442,-10.2631,0;2.5442,-11.1292,0;5.1423,-11.6292,0;5.6423,-10.7631,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;10.8385,-13.7631,0;10.3385,-14.6292,0;2.1782,-9.7631,0;1.6782,-10.6292,0;6.0083,-12.1292,0;6.5083,-11.2631,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;9.9724,-13.2631,0;9.4724,-14.1292,0;1.3122,-9.2631,0;.8122,-10.1292,0;6.8744,-12.6292,0;7.3744,-11.7631,0;-.9199,-9.1292,0;-.4199,-8.2631,0;9.1064,-12.7631,0;8.6064,-13.6292,0;.4462,-8.7631,0;-.0538,-9.6292,0;7.7404,-13.1292,0;8.2404,-12.2631,0;-5.1651,-.4821,0;-6.0311,.0179,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-7.0311,-1.7141,0;-6.1651,-2.2141,0;-5.616,-4.2631,0;-6.116,-5.1292,0;-5.6651,-1.3481,0;-5.25,-5.6292,0;-4.5981,.634,0;-6.9641,-.0981,0;-8.5981,-4.5622,0;

Duplicates ChEBI187165_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187165_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187165_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187165_s0.sdf

Formula	C₃₂H₅₅O₁₂P
MW	662.75
InChIKey	YCEAAUANOREYMN-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.34
logP	5.4602
PSA	192.77
MR	172.279
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-620.23962
PM7_Total_Energy_ev	-8395.75206
PM7_Electronic_Energy_ev	-96370.301
PM7_Dipole_Debye	8.57542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	603.62
PM7_COSMO_Volue_cubic_ang	881.45
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-5.6865
PM7_Electronigativity_ev	5.6865
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.9778917763562553
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(CO)O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C32H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(37)41-26-30(27-43-45(39,40)42-25-29(36)24-34)44-32(38)22-17-19-28(35)20-18-23-33/h9-10,18,20,23,29-30,34,36H,2-8,11-17,19,21-22,24-27H2,1H3,(H,39,40)/f/h39H
InChI_3D	1S/C32H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(37)41-26-30(27-43-45(39,40)42-25-29(36)24-34)44-32(38)22-17-19-28(35)20-18-23-33/h9-10,18,20,23,29-30,34,36H,2-8,11-17,19,21-22,24-27H2,1H3,(H,39,40)/b10-9-,20-18+/t29-,30+/m0/s1
AuxInfo	1/1/N:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,1,12,2,13,14,5,27,29,28,30,6,31,32,7,8,33,38,34,39,35,36,37,40,41,43,44,42,45/E:(39,40)/F:9,15,20,24,26,22,17,11,4,3,10,16,21,25,23,19,18,1,12,2,13,14,5,27,29,28,30,6,31,32,7,8,33,38,34,39,35,36,40,37,41,43,44,42,45/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12s14;s13;s15;s16;s17;s19;s20;s21s23;s22s24;;;;;s27s29;s28s30;d5;d6;d7;d8;;s27;s31;;s7s28;s8s32;s29;s30;d37s40s43s44;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s38;s39;s40;/rC:;-.5,-.866,0;3.6603,-11.1962,0;4.5263,-10.6962,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;11.4545,-14.6961,0;2.7942,-10.6962,0;5.3923,-11.1962,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;10.5885,-14.1961,0;1.9282,-10.1962,0;6.2583,-11.6962,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;9.7224,-13.6961,0;1.0622,-9.6962,0;7.1244,-12.1962,0;-.6699,-8.6962,0;8.8564,-13.1961,0;.1962,-9.1962,0;7.9904,-12.6961,0;-5.5981,-.2321,0;-4.134,-5.6962,0;-6.5981,-1.9641,0;-5.866,-4.6962,0;-6.0981,-1.0981,0;-5,-5.1962,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.4641,-3.1962,0;-5.0981,.634,0;-6.9641,-.5981,0;-8.0981,-4.5622,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-7.0981,-2.8301,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;3.6603,-11.6962,0;4.5263,-10.1962,0;-.25,1.299,0;11.2045,-15.1292,0;11.7045,-14.2631,0;11.8875,-14.9461,0;3.0442,-10.2631,0;2.5442,-11.1292,0;5.1423,-11.6292,0;5.6423,-10.7631,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;10.8385,-13.7631,0;10.3385,-14.6292,0;2.1782,-9.7631,0;1.6782,-10.6292,0;6.0083,-12.1292,0;6.5083,-11.2631,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;9.9724,-13.2631,0;9.4724,-14.1292,0;1.3122,-9.2631,0;.8122,-10.1292,0;6.8744,-12.6292,0;7.3744,-11.7631,0;-.9199,-9.1292,0;-.4199,-8.2631,0;9.1064,-12.7631,0;8.6064,-13.6292,0;.4462,-8.7631,0;-.0538,-9.6292,0;7.7404,-13.1292,0;8.2404,-12.2631,0;-5.1651,-.4821,0;-6.0311,.0179,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-7.0311,-1.7141,0;-6.1651,-2.2141,0;-5.616,-4.2631,0;-6.116,-5.1292,0;-5.6651,-1.3481,0;-5.25,-5.6292,0;-4.5981,.634,0;-6.9641,-.0981,0;-8.5981,-4.5622,0;
Duplicates	ChEBI187165_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187165_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187165_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187165_s0.sdf